SMILES:c1c(sc(c1[N+](=O)[O-])Br)S(=O)(=O)Cl	

FORMULA: C4HBrClNO4S2
MASS: 306.5420
EXACT MASS: 304.8218892
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5     Br   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   S   3    1.2990     0.7500     0.0000 
   C   4    1.5000     1.2990     0.7500     0.0000 
   C   5    1.2990     1.5000     1.2990     0.7500     0.0000 
  Br   6    2.2500     1.9844     1.2991     0.7501     1.2991     0.0000 
   S   7    1.2990     0.7500     1.2990     1.9843     2.2500     2.5981 
  Cl   8    1.9818     1.4987     1.9845     2.7039     2.9987     3.2697 
   O   9    1.7960     1.0613     1.1314     1.8796     2.3732     2.3183 
   O  10    1.1286     1.0592     1.7941     2.3383     2.3705     3.0418 
   N  11    1.9707     2.3068     2.1068     1.4554     0.8251     1.7097 
   O  12    2.7062     2.9068     2.5248     1.7816     1.4312     1.6694 
   O  13    2.1699     2.7111     2.7103     2.1679     1.4347     2.5265 

              S   7     Cl   8      O   9      O  10      N  11      O  12
              ------------------------------------------------------------------
   S   7    0.0000 
  Cl   8    0.7488     0.0000 
   O   9    0.7488     1.0604     0.0000 
   O  10    0.7487     1.0565     1.4975     0.0000 
   N  11    3.0544     3.8014     3.1972     3.0928     0.0000 
   O  12    3.6520     4.3980     3.6560     3.7999     0.8242     0.0000 
   O  13    3.4181     4.1380     3.7118     3.2740     0.8303     1.4289 

              O  13
              -----------
   O  13    0.0000 



ATOMIC CHARGES
   C   1    0.1027441823
   C   2    0.1584732669
   S   3   -0.0543396096
   C   4    0.1343595074
   C   5    0.3038603572
  Br   6   -0.0354165569
   S   7    0.0867390911
  Cl   8    0.0608580027
   O   9   -0.1524200536
   O  10   -0.1524200536
   N  11    0.0820271063
   O  12   -0.5759802739
   O  13    0.0415150338


BOND ANGLES
   5    4    6  Car  Car   Br    119.997
   3    2    7   S2  Car  So2    119.999
   2    7    8  Car  So2   Cl    179.683
   2    7    9  Car  So2   O2     90.159
   2    7   10  Car  So2   O2     89.941
   7    2    3  So2  Car   S2    119.999
   2    3    4  Car   S2  Car    119.999
   9    7    8   O2  So2   Cl     90.158
  10    7    8   O2  So2   Cl     89.743
   8    7    9   Cl  So2   O2     90.158
  10    7    9   O2  So2   O2    179.900
   6    4    5   Br  Car  Car    119.997
   4    5   11  Car  Car  Ntr    135.000
   8    7   10   Cl  So2   O2     89.743
   9    7   10   O2  So2   O2    179.900
   2    1    5  Car  Car  Car     90.000
   1    5   11  Car  Car  Ntr    135.000
   5    1    2  Car  Car  Car     90.000
   1    2    7  Car  Car  So2    120.001
   1    2    3  Car  Car   S2    120.001
  13   11   12   O2  Ntr   O-    119.452
  12   11   13   O-  Ntr   O2    119.452


TORSION ANGLES
   3    2    7    8    179.974
   3    2    7    9      0.026
   3    2    7   10    179.974
   1    2    7    8      0.026
   1    2    7    9    179.974
   1    2    7   10      0.026
   7    2    3    4    179.974
   1    2    3    4      0.026
   2    3    4    6    179.974
   2    3    4    5      0.026
   6    4    5    1    179.974
   6    4    5   11      0.026
   3    4    5    1      0.026
   3    4    5   11    179.974
   2    1    5    4      0.026
   2    1    5   11    179.974
   4    5   11   12      0.026
   4    5   11   13    179.974
   1    5   11   12    179.974
   1    5   11   13      0.026
   5    1    2    7    179.974
   5    1    2    3      0.026